1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL

Identification

Name
1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
Accession Number
DB07836
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 408.3907
Monoisotopic: 408.188859883
Chemical Formula
C16H32F3O6P
InChI Key
YBCDZAGHRGXDRX-HNNXBMFYSA-N
InChI
InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1
IUPAC Name
{[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid
SMILES
[H][[email protected]](COCCCCCCCCCC)(COCC(F)(F)F)O[[email protected]](O)(=O)OC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhospholipase A2Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937097
PubChem Substance
99444307
ChemSpider
25056656
HET
GLE
PDB Entries
1fdk

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00663 mg/mLALOGPS
logP3.96ALOGPS
logP4.65ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity92.3 m3·mol-1ChemAxon
Polarizability40.76 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8275
Blood Brain Barrier+0.9795
Caco-2 permeable-0.5403
P-glycoprotein substrateNon-substrate0.5508
P-glycoprotein inhibitor INon-inhibitor0.6633
P-glycoprotein inhibitor IINon-inhibitor0.8811
Renal organic cation transporterNon-inhibitor0.8776
CYP450 2C9 substrateNon-substrate0.873
CYP450 2D6 substrateNon-substrate0.8082
CYP450 3A4 substrateSubstrate0.5317
CYP450 1A2 substrateNon-inhibitor0.823
CYP450 2C9 inhibitorNon-inhibitor0.8372
CYP450 2D6 inhibitorNon-inhibitor0.8983
CYP450 2C19 inhibitorNon-inhibitor0.7487
CYP450 3A4 inhibitorNon-inhibitor0.868
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9213
Ames testNon AMES toxic0.7141
CarcinogenicityCarcinogens 0.5406
BiodegradationNot ready biodegradable0.9774
Rat acute toxicity2.7695 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8132
hERG inhibition (predictor II)Inhibitor0.5
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Dialkyl phosphates
Alternative Parents
Glycerol ethers / Dialkyl ethers / Organofluorides / Organic oxides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Dialkyl phosphate / Glycerol ether / Ether / Dialkyl ether / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organofluoride / Organohalogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name
PLA2G1B
Uniprot ID
P04054
Uniprot Name
Phospholipase A2
Molecular Weight
16359.535 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:56